L902688   Click here for help

GtoPdb Ligand ID: 3357

Synonyms: 8-aza-1-decarboxy-11-deoxy-16,16-difluoro-16-phenyl-ω-tetranor-1-(5-tetrazolo) PGE1
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 95
Molecular weight 419.21
XLogP 4.02
No. Lipinski's rules broken 1
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Canonical SMILES O=C1CCC(N1CCCCCCc1nnn[nH]1)C=CC(C(c1ccccc1)(F)F)O
Isomeric SMILES O=C1CC[C@@H](N1CCCCCCc1nnn[nH]1)/C=C/[C@H](C(c1ccccc1)(F)F)O
InChI InChI=1S/C21H27F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,11,13,17-18,29H,1-2,6-7,10,12,14-15H2,(H,24,25,26,27)/b13-11+/t17-,18+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
8-aza-1-decarboxy-11-deoxy-16,16-difluoro-16-phenyl-ω-tetranor-1-(5-tetrazolo) PGE1
Database Links Click here for help
Specialist databases
GPCRdb Ligand L902688
Other databases
CAS Registry No. 634193-54-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1956373
GtoPdb PubChem SID 178100383
PubChem CID 11316084
Search Google for chemical match using the InChIKey WPTLQOYLIXWRNN-SLKVGHROSA-N
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UniChem Compound Search for chemical match using the InChIKey WPTLQOYLIXWRNN-SLKVGHROSA-N
UniChem Connectivity Search for chemical match using the InChIKey WPTLQOYLIXWRNN-SLKVGHROSA-N